1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone

C17H19F2N3O — CID 155273183

IUPAC1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(C1CC2CNCC2C1)N1N=CCC1c1cc(F)ccc1F
InChIInChI=1S/C17H19F2N3O/c18-13-1-2-15(19)14(7-13)16-3-4-21-22(16)17(23)10-5-11-8-20-9-12(11)6-10/h1-2,4,7,10-12,16,20H,3,5-6,8-9H2
InChIKeyKSJLTTDMDTVNLT-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.47
Rot. Bonds2

About 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone

1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 155273183) has the molecular formula C17H19F2N3O and a molecular weight of 319.36 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID155273183
Molecular FormulaC17H19F2N3O
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(C1CC2CNCC2C1)N1N=CCC1c1cc(F)ccc1F
InChIInChI=1S/C17H19F2N3O/c18-13-1-2-15(19)14(7-13)16-3-4-21-22(16)17(23)10-5-11-8-20-9-12(11)6-10/h1-2,4,7,10-12,16,20H,3,5-6,8-9H2
InChIKeyKSJLTTDMDTVNLT-UHFFFAOYSA-N
XLogP2.47
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methanone
CID 163972356
tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 155277275
bis[3-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methanone
CID 162768377
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-chloro-4-isocyanopyrimidine;[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(4-isocyanopyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone
CID 167689863
2-[4-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 134522227
2-[4-[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 134522224
5-[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 175196380
[(3S,4R)-3-fluoropiperidin-4-yl]-[3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;hydrochloride
CID 153366966
1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 167538208
cyclohexyl-[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazol-2-yl]methanone
CID 122703708
1-[4-[(3S)-3-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]propan-1-one
CID 174882572
2-[5-[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carboxamide
CID 155273169

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 155273183) is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is O=C(C1CC2CNCC2C1)N1N=CCC1c1cc(F)ccc1F.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is KSJLTTDMDTVNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O/c18-13-1-2-15(19)14(7-13)16-3-4-21-22(16)17(23)10-5-11-8-20-9-12(11)6-10/h1-2,4,7,10-12,16,20H,3,5-6,8-9H2.
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 319.36 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 155273183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).